ArticleCurrent medicinal chemistry2025
Exploring the Dynamics of
Article in Current medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
4 citing papers in PubMed.
- Quercetin derivatives from Camellia sinensis for the discovery of anticancer compound against P-glycoprotein-mediated multidrug resistance: a computational approach.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Structure-based immunopharmacological design of a multi-epitope vaccine candidate against Naegleria fowleri targeting TLR3: a pan-genomic and molecular dynamics approach.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Marine Bacillus safensis DJ1 metabolites disrupt P. aeruginosa virulence: an integrated experimental and network pharmacology and dynamics approach.Folia microbiologica · 2026Article
- Using Disease Models for Mechanistic Studies: Special Focus on Gene Editing.Current medicinal chemistry · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors.
Funding
Abstract
aimThis study aimed to screen the potential phytochemicals derived from Asparagus racemosus (Shatavari) against Thymidylate Kinase (TMPK) and D9 decapping enzyme, which is the vital target of the monkeypox virus and helps in the hostpathogen interaction mechanism, using integrated docking, QSAR analysis, and a molecular dynamics approach.
backgroundThe Monkeypox Virus (MPXV) is a recently emerging outbreak with ongoing infection cases. Drugs and vaccines for smallpox are being used to reduce the infection. However, no specific drugs or vaccines are available to combat this infection.
methodsThe TMPK and D9 decapping enzymes were retrieved from the MPXV virus UK strain in FASTA format. Due to the unavailability of an experimentally determined structure, the 3D structure was modelled via SWISS-MODEL and further enhanced and validated. The structure was subjected to docking analysis with the derived phytochemicals from Asparagus racemosus using a maestro module. The potential inhibitors were examined via QSAR analysis. Additionally, through MD simulation 250 ns, the stability was analyzed, and the MM-GBSA was employed to calculate the binding affinities.
resultsThe molecular investigation revealed asparoside-C (PubChem ID: 158598) and asparoside-D (PubChem ID: 158597) to be potential hits among others for both targets (TMPK and D9 decapping enzyme) compared to the reference drugs, i.e., tecovirimat, brincidofovir, and cidofovir, possessing antiviral and required bioactivity analyzed via the ADME and QSAR analyses. Moreover, the simulation study of over 250 ns revealed strong stability, followed by RMSD, RMSF, etc. The free energy calculation via MMGBSA exhibited strong affinities of asparoside-C and asparoside-D towards the TMPK and the D9 decapping enzyme according to their respective scores.
conclusionThe docking, QSAR, and simulation investigation revealed dual-target inhibitors activity of phytochemicals from Asparagus racemosus towards the MPXV via targeting TMPK and D9 decapping enzyme. It has been observed that asparoside-D and asparoside-C can potentially combat MPXV.
Indexed as
Identifiers
39931982What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.